2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid

C10H7F2NO7 — CID 171027691

IUPAC2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid
SMILESO=Cc1ccc(OC(F)F)c(C(O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H7F2NO7/c11-10(12)20-5-2-1-4(3-14)7(13(18)19)6(5)8(15)9(16)17/h1-3,8,10,15H,(H,16,17)
InChIKeyHGSBZUNCOYHHTM-UHFFFAOYSA-N
MW291.16 g/mol
LogP1.13
Rot. Bonds6

About 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid

2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid (PubChem CID 171027691) has the molecular formula C10H7F2NO7 and a molecular weight of 291.16 g/mol. Its IUPAC name is 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid
PubChem CID171027691
Molecular FormulaC10H7F2NO7
Molecular Weight291.16 g/mol
Exact Mass291.02
IUPAC Name2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid
SMILESO=Cc1ccc(OC(F)F)c(C(O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H7F2NO7/c11-10(12)20-5-2-1-4(3-14)7(13(18)19)6(5)8(15)9(16)17/h1-3,8,10,15H,(H,16,17)
InChIKeyHGSBZUNCOYHHTM-UHFFFAOYSA-N
XLogP1.13
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-cyano-6-(difluoromethoxy)-3-formylphenyl]-2-hydroxyacetic acid
CID 171014777
2-[3-cyano-2-(difluoromethoxy)-6-formylphenyl]-2-hydroxyacetic acid
CID 171014865
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
2-[2-cyano-4-(difluoromethoxy)-5-formylphenyl]-2-hydroxyacetic acid
CID 171030869
2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid
CID 171028049
3-(difluoromethoxy)-5-methyl-2-nitrobenzaldehyde
CID 171032274
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
(2R)-2-[2,6-dichloro-3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 125129424
2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid
CID 171015832
2-[3-(difluoromethoxy)-5-formyl-4-methylphenyl]-2-hydroxyacetic acid
CID 171026626

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid (CID 171027691) is 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid is O=Cc1ccc(OC(F)F)c(C(O)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid?
The InChIKey is HGSBZUNCOYHHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO7/c11-10(12)20-5-2-1-4(3-14)7(13(18)19)6(5)8(15)9(16)17/h1-3,8,10,15H,(H,16,17).
What are the key properties of 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid?
2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid has a molecular weight of 291.16 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 171027691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).